4QB3
 
 | | Crystal structure of the first bromodomain of human BRD4 in complex with Olinone | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide | | 著者 | Plotnikov, A.N, Joshua, J, Zhou, M.-M. | | 登録日 | 2014-05-06 | | 公開日 | 2015-04-22 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | | 主引用文献 | Selective chemical modulation of gene transcription favors oligodendrocyte lineage progression.
Chem.Biol., 21, 2014
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6FO5
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide | | 著者 | Raux, B, Betzi, S. | | 登録日 | 2018-02-06 | | 公開日 | 2018-06-20 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | | 主引用文献 | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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7Z9W
 | | BRD4 in complex with FragLite1 | | 分子名称: | 4-bromo-1H-pyrazole, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-21 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (0.988 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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4ZC9
 | | Crystal Structure of the BRD4a/DB-2-190 complex | | 分子名称: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-{[({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)acetyl]amino}butyl)acetamide, Bromodomain-containing protein 4 | | 著者 | Seo, H.-S, DeAngelo, S, Bradner, J.E. | | 登録日 | 2015-04-15 | | 公開日 | 2015-11-18 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (0.99 Å) | | 主引用文献 | DRUG DEVELOPMENT. Phthalimide conjugation as a strategy for in vivo target protein degradation.
Science, 348, 2015
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7ZAJ
 | | BRD4 in complex with FragLite16 | | 分子名称: | 4-bromanyl-1,8-naphthyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6I7Y
 | | Crystal Structure of the first bromodomain of BRD4 in complex with RT56 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium | | 著者 | Picaud, S, Traquete, R, Bernardes, G.J.L, Newman, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | 登録日 | 2018-11-19 | | 公開日 | 2019-11-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Crystal Structure of the first bromodomain of BRD4 in complex with RT56
To Be Published
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7ZE6
 | | BRD4 in complex with FragLite10 | | 分子名称: | 6-bromo-1,3-dihydro-2H-indol-2-one, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-30 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7Z9Y
 | | BRD4 in complex with FragLite2 | | 分子名称: | 4-IODOPYRAZOLE, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-21 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7ZA8
 | | BRD4 in complex with FragLite6 | | 分子名称: | 4-bromanyl-1~{H}-pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-12-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.04 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7RN2
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SJ001010551-2 | | 分子名称: | 1,2-ETHANEDIOL, 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide, Bromodomain-containing protein 4 | | 著者 | Stachowski, T.R, Fischer, M. | | 登録日 | 2021-07-28 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors.
Eur.J.Med.Chem., 251, 2023
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7ZA9
 | | BRD4 in complex with FragLite7 | | 分子名称: | 4-iodanyl-3~{H}-pyridin-2-one, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6YQN
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide | | 著者 | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-17 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
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5EI4
 | | First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | | 分子名称: | 1,2-ETHANEDIOL, 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | | 著者 | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | | 登録日 | 2015-10-29 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins.
J.Med.Chem., 59, 2016
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7ZA7
 | | BRD4 in complex with FragLite5 | | 分子名称: | 4-iodanylpyridin-2-amine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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4Z1S
 | | Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold | | 分子名称: | 5-[(4S)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]pyridin-2-amine, Bromodomain-containing protein 4 | | 著者 | Setser, J.W, Poy, F, Tang, Y, Bellon, S.F. | | 登録日 | 2015-03-27 | | 公開日 | 2015-04-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains.
Acs Med.Chem.Lett., 7, 2016
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7ZAD
 | | BRD4 in complex with FragLite12 | | 分子名称: | 4-iodanylbenzamide, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6XUZ
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4 | | 分子名称: | 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4 | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6YQO
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW12 | | 分子名称: | (S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-17 | | 公開日 | 2020-05-06 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
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7ZFZ
 | | BRD4 in complex with PepLite-Val | | 分子名称: | (2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide, Bromodomain-containing protein 4, GLYCEROL | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-04-01 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6ZED
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F1 | | 分子名称: | 1,2-ETHANEDIOL, 4,5-dimethyl-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine, Bromodomain-containing protein 4 | | 著者 | Krojer, T, Martinez-Cartro, M, Picaud, S, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Barril, X, von Delft, F, Structural Genomics Consortium (SGC) | | 登録日 | 2020-06-16 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX with compound F1
To Be Published
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7ZFO
 | | BRD4 in complex with FragLite28 | | 分子名称: | 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-04-01 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.09 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6XVC
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1 | | 分子名称: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.098 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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7ZAE
 | | BRD4 in complex with FragLite15 | | 分子名称: | 4-bromanyl-2-methoxy-pyridine, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-22 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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8P9G
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual BET/HDAC inhibitor NB390 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide | | 著者 | Balourdas, D.I, Bauer, N, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2023-06-06 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Development of Potent Dual BET/HDAC Inhibitors via Pharmacophore Merging and Structure-Guided Optimization.
Acs Chem.Biol., 19, 2024
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6S25
 | | Crystal Structure of the first bromodomain of BRD4 in complex with a benzodiazepine ligand | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate | | 著者 | Picaud, S, Traquete, R, Bernardes, G.J.L, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | 登録日 | 2019-06-20 | | 公開日 | 2019-07-31 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Crystal Structure of the first bromodomain of BRD4 in complex with a benzodiazepine ligand
To Be Published
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